Conclusions
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1.
The applicability of the quantum chemical CNDO/BW method to the calculation of systems with hydrogen bonds was demonstrated.
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2.
The potential function of the proton in the hydrogen bond in various systems is very sensitive to the change in their length and to the formation of supplementary hydrogen bonds.
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 2, pp. 294–299, February, 1974.
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Burshtein, K.Y., Khurgin, Y.I. The use of the CNDO/BW quantum chemical method for the study of hydrogen bonds and mechanisms of proton transfer. Russ Chem Bull 23, 266–270 (1974). https://doi.org/10.1007/BF00924666
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DOI: https://doi.org/10.1007/BF00924666